LAMMPS (09 Jan 2020)
# 2d Lennard-Jones melt and subsequent energy minimization

units		lj
dimension	2
atom_style	atomic

lattice		sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region		box block 0 20 0 20 -0.1 0.1
create_box	1 box
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
  1 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 800 atoms
  create_atoms CPU = 0.000325 secs
mass		1 1.0

velocity	all create 5.0 87287 loop geom

pair_style	lj/cut 2.5
pair_coeff	1 1 1.0 1.0 2.5
pair_modify	shift yes

neighbor	0.3 bin
neigh_modify	delay 0 every 1 check yes

fix		1 all nve
fix		2 all enforce2d

#dump		1 all atom 100 dump.min

#dump		2 all image 50 image.*.jpg type type #		zoom 1.6 adiam 1.5
#dump_modify	2 pad 4

#dump		3 all movie 50 movie.mpg type type #		zoom 1.6 adiam 1.5
#dump_modify	3 pad 4

thermo		100

run		1000
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 22 22 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/2d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            5    -2.461717            0     2.532033    5.0190509 
     100    3.2788864  -0.74311698            0    2.5316708    15.912832 
     200    3.3041082  -0.77000277            0    2.5299752    15.602653 
     300    3.3840228  -0.84859211            0    2.5312006    15.188203 
     400    3.3916063  -0.85694601            0    2.5304208    15.383853 
     500    3.3136052  -0.77935263            0    2.5301106    15.833296 
     600    3.3888915  -0.85213743            0     2.532518    15.162759 
     700    3.2123675  -0.67642318            0    2.5319289    16.310565 
     800    3.3016275  -0.76569171            0    2.5318087    15.639335 
     900    3.4639203  -0.92788002            0    2.5317104    14.765912 
    1000    3.3256788  -0.79078181            0    2.5307399    15.599298 
Loop time of 0.149596 on 1 procs for 1000 steps with 800 atoms

Performance: 2887777.748 tau/day, 6684.671 timesteps/s
98.6% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.092428   | 0.092428   | 0.092428   |   0.0 | 61.79
Neigh   | 0.040435   | 0.040435   | 0.040435   |   0.0 | 27.03
Comm    | 0.003456   | 0.003456   | 0.003456   |   0.0 |  2.31
Output  | 0.000191   | 0.000191   | 0.000191   |   0.0 |  0.13
Modify  | 0.009599   | 0.009599   | 0.009599   |   0.0 |  6.42
Other   |            | 0.003487   |            |       |  2.33

Nlocal:    800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    317 ave 317 max 317 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    7743 ave 7743 max 7743 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7743
Ave neighs/atom = 9.67875
Neighbor list builds = 203
Dangerous builds = 0

neigh_modify	delay 0 every 1 check yes

#dump_modify	1 every 25

thermo		50
min_style	cg
minimize	0.0 1.0e-6 10000 10000
Per MPI rank memory allocation (min/avg/max) = 4.183 | 4.183 | 4.183 Mbytes
Step Temp E_pair E_mol TotEng Press 
    1000    3.3256788  -0.79078181            0    2.5307399    15.599298 
    1050    3.3256788   -2.8361415            0   0.48538014    1.6090001 
    1100    3.3256788   -2.8661626            0   0.45535906    1.6175322 
    1150    3.3256788   -2.8783275            0   0.44319421    1.6293715 
    1200    3.3256788   -2.8838202            0   0.43770144    1.6393211 
    1250    3.3256788   -2.8956657            0   0.42585599     1.604841 
    1300    3.3256788   -2.9039122            0   0.41760945    1.6594733 
    1350    3.3256788   -2.9100776            0    0.4114441    1.7004165 
    1400    3.3256788   -2.9131297            0   0.40839199    1.7078217 
    1450    3.3256788   -2.9167506            0   0.40477104    1.7780477 
    1500    3.3256788    -2.916974            0    0.4045477    1.7981449 
    1550    3.3256788   -2.9169794            0   0.40454227    1.8023577 
    1600    3.3256788   -2.9169795            0   0.40454213    1.8030228 
    1650    3.3256788   -2.9169795            0   0.40454213    1.8030432 
    1700    3.3256788   -2.9169795            0   0.40454213    1.8030396 
    1750    3.3256788   -2.9169795            0   0.40454213    1.8030394 
    1800    3.3256788   -2.9169795            0   0.40454213    1.8030395 
    1803    3.3256788   -2.9169795            0   0.40454213    1.8030395 
Loop time of 0.293121 on 1 procs for 803 steps with 800 atoms

98.8% CPU use with 1 MPI tasks x no OpenMP threads

Minimization stats:
  Stopping criterion = force tolerance
  Energy initial, next-to-last, final = 
       -0.790781812776     -2.91697954354     -2.91697954354
  Force two-norm initial, final = 1905.47 9.82516e-07
  Force max component initial, final = 343.392 3.01878e-07
  Final line search alpha, max atom move = 1 3.01878e-07
  Iterations, force evaluations = 803 1596

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.24243    | 0.24243    | 0.24243    |   0.0 | 82.71
Neigh   | 0.016566   | 0.016566   | 0.016566   |   0.0 |  5.65
Comm    | 0.00342    | 0.00342    | 0.00342    |   0.0 |  1.17
Output  | 0.000318   | 0.000318   | 0.000318   |   0.0 |  0.11
Modify  | 0.005032   | 0.005032   | 0.005032   |   0.0 |  1.72
Other   |            | 0.02536    |            |       |  8.65

Nlocal:    800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    329 ave 329 max 329 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    6957 ave 6957 max 6957 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6957
Ave neighs/atom = 8.69625
Neighbor list builds = 85
Dangerous builds = 0
Total wall time: 0:00:00
